cyclopentanol;ethane;N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide

C30H40F3N7O3 — CID 166557090

IUPACcyclopentanol;ethane;N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide
SMILESCC.OC1CCCC1.[H]/N=C(/c1cnn(C)c1-c1cccc(C(=O)Nc2cc(CNC)cc(C(F)(F)F)c2O)c1)N(C)/C=N/[H]
InChIInChI=1S/C23H24F3N7O2.C5H10O.C2H6/c1-29-10-13-7-17(23(24,25)26)20(34)18(8-13)31-22(35)15-6-4-5-14(9-15)19-16(11-30-33(19)3)21(28)32(2)12-27;6-5-3-1-2-4-5;1-2/h4-9,11-12,27-29,34H,10H2,1-3H3,(H,31,35);5-6H,1-4H2;1-2H3/b27-12+,28-21-;;
InChIKeyUYIBCXGMOPLOOA-ZBSPKYJYSA-N
MW603.69 g/mol
LogP5.59
Rot. Bonds7

About cyclopentanol;ethane;N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide

cyclopentanol;ethane;N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide (PubChem CID 166557090) has the molecular formula C30H40F3N7O3 and a molecular weight of 603.69 g/mol. Its IUPAC name is cyclopentanol;ethane;N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Namecyclopentanol;ethane;N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide
PubChem CID166557090
Molecular FormulaC30H40F3N7O3
Molecular Weight603.69 g/mol
Exact Mass603.31
IUPAC Namecyclopentanol;ethane;N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide
SMILESCC.OC1CCCC1.[H]/N=C(/c1cnn(C)c1-c1cccc(C(=O)Nc2cc(CNC)cc(C(F)(F)F)c2O)c1)N(C)/C=N/[H]
InChIInChI=1S/C23H24F3N7O2.C5H10O.C2H6/c1-29-10-13-7-17(23(24,25)26)20(34)18(8-13)31-22(35)15-6-4-5-14(9-15)19-16(11-30-33(19)3)21(28)32(2)12-27;6-5-3-1-2-4-5;1-2/h4-9,11-12,27-29,34H,10H2,1-3H3,(H,31,35);5-6H,1-4H2;1-2H3/b27-12+,28-21-;;
InChIKeyUYIBCXGMOPLOOA-ZBSPKYJYSA-N
XLogP5.59
TPSA150.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 55.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentanol;ethane;N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide?
The IUPAC name of cyclopentanol;ethane;N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide (CID 166557090) is cyclopentanol;ethane;N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide.
What is the SMILES notation for cyclopentanol;ethane;N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide?
The canonical SMILES for cyclopentanol;ethane;N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide is CC.OC1CCCC1.[H]/N=C(/c1cnn(C)c1-c1cccc(C(=O)Nc2cc(CNC)cc(C(F)(F)F)c2O)c1)N(C)/C=N/[H].
What is the InChIKey of cyclopentanol;ethane;N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide?
The InChIKey is UYIBCXGMOPLOOA-ZBSPKYJYSA-N. The full InChI is InChI=1S/C23H24F3N7O2.C5H10O.C2H6/c1-29-10-13-7-17(23(24,25)26)20(34)18(8-13)31-22(35)15-6-4-5-14(9-15)19-16(11-30-33(19)3)21(28)32(2)12-27;6-5-3-1-2-4-5;1-2/h4-9,11-12,27-29,34H,10H2,1-3H3,(H,31,35);5-6H,1-4H2;1-2H3/b27-12+,28-21-;;.
What are the key properties of cyclopentanol;ethane;N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide?
cyclopentanol;ethane;N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide has a molecular weight of 603.69 g/mol, XLogP of 5.59, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentanol;ethane;N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 166557090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).